[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate

C39H55ClN4O4S — CID 122664633

About [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate (PubChem CID 122664633) has the molecular formula C39H55ClN4O4S and a molecular weight of 711.41 g/mol. Its IUPAC name is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate.

Molecular Properties

• Compound Name: [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate
• PubChem CID: 122664633
• Molecular Formula: C39H55ClN4O4S
• Molecular Weight: 711.41 g/mol
• Exact Mass: 710.36
• IUPAC Name: [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21
• InChI: InChI=1S/C39H55ClN4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-47-39(46)48-30-44-35-29-34(40)31(27-32(35)28-37(44)45)20-21-42-22-24-43(25-23-42)38-33-18-15-16-19-36(33)49-41-38/h15-16,18-19,27,29H,2-14,17,20-26,28,30H2,1H3
• InChIKey: ASYONEOGPMCISQ-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 75.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.41
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?

The IUPAC name of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate (CID 122664633) is [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate.

What is the SMILES notation for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?

The canonical SMILES for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate is CCCCCCCCCCCCCCCCOC(=O)OCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc21.

What is the InChIKey of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?

The InChIKey is ASYONEOGPMCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55ClN4O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26-47-39(46)48-30-44-35-29-34(40)31(27-32(35)28-37(44)45)20-21-42-22-24-43(25-23-42)38-33-18-15-16-19-36(33)49-41-38/h15-16,18-19,27,29H,2-14,17,20-26,28,30H2,1H3.

What are the key properties of [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate?

[5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate has a molecular weight of 711.41 g/mol, XLogP of 9.80, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-2-oxo-3H-indol-1-yl]methyl hexadecyl carbonate is sourced from PubChem (CID 122664633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).